methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate

C13H25N3O2 — CID 111256031

IUPACmethyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC1CCC(C)CC1
InChIInChI=1S/C13H25N3O2/c1-10-4-6-11(7-5-10)16-13(14-2)15-9-8-12(17)18-3/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyNABIECIRXWPAKV-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.29
Rot. Bonds4

About methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate (PubChem CID 111256031) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
PubChem CID111256031
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC1CCC(C)CC1
InChIInChI=1S/C13H25N3O2/c1-10-4-6-11(7-5-10)16-13(14-2)15-9-8-12(17)18-3/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyNABIECIRXWPAKV-UHFFFAOYSA-N
XLogP1.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate with MolForge

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Related Compounds

2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
CID 111256875
N-(2-methoxyethyl)-2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111255614
1-(2-ethoxyethyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255944
methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
CID 111915813
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111764337
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
CID 110061920
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
methyl 5-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentanoate
CID 111963053
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
1-cyclopropyl-3-(2-fluoroethyl)-2-methylguanidine
CID 130774185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate (CID 111256031) is methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NC1CCC(C)CC1.
What is the InChIKey of methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate?
The InChIKey is NABIECIRXWPAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-10-4-6-11(7-5-10)16-13(14-2)15-9-8-12(17)18-3/h10-11H,4-9H2,1-3H3,(H2,14,15,16).
What are the key properties of methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate has a molecular weight of 255.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111256031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).